tert-butyl prop-2-enoate;cyclohexanol

C13H24O3 — CID 135319447

IUPACtert-butyl prop-2-enoate;cyclohexanol
SMILESC=CC(=O)OC(C)(C)C.OC1CCCCC1
InChIInChI=1S/C7H12O2.C6H12O/c1-5-6(8)9-7(2,3)4;7-6-4-2-1-3-5-6/h5H,1H2,2-4H3;6-7H,1-5H2
InChIKeyQTTQYMHLHJIQGX-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.83
Rot. Bonds1

About tert-butyl prop-2-enoate;cyclohexanol

tert-butyl prop-2-enoate;cyclohexanol (PubChem CID 135319447) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is tert-butyl prop-2-enoate;cyclohexanol.

Molecular Properties

Compound Nametert-butyl prop-2-enoate;cyclohexanol
PubChem CID135319447
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Nametert-butyl prop-2-enoate;cyclohexanol
SMILESC=CC(=O)OC(C)(C)C.OC1CCCCC1
InChIInChI=1S/C7H12O2.C6H12O/c1-5-6(8)9-7(2,3)4;7-6-4-2-1-3-5-6/h5H,1H2,2-4H3;6-7H,1-5H2
InChIKeyQTTQYMHLHJIQGX-UHFFFAOYSA-N
XLogP2.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl prop-2-enoate;cyclohexanol?
The IUPAC name of tert-butyl prop-2-enoate;cyclohexanol (CID 135319447) is tert-butyl prop-2-enoate;cyclohexanol.
What is the SMILES notation for tert-butyl prop-2-enoate;cyclohexanol?
The canonical SMILES for tert-butyl prop-2-enoate;cyclohexanol is C=CC(=O)OC(C)(C)C.OC1CCCCC1.
What is the InChIKey of tert-butyl prop-2-enoate;cyclohexanol?
The InChIKey is QTTQYMHLHJIQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C6H12O/c1-5-6(8)9-7(2,3)4;7-6-4-2-1-3-5-6/h5H,1H2,2-4H3;6-7H,1-5H2.
What are the key properties of tert-butyl prop-2-enoate;cyclohexanol?
tert-butyl prop-2-enoate;cyclohexanol has a molecular weight of 228.33 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl prop-2-enoate;cyclohexanol is sourced from PubChem (CID 135319447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).